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CAS 120658-71-1 2-OXO-3-(4-(TRIFLUOROMETHYL)PHENYL)PROPANOIC ACID molecular structure lightbox
CAS RN: 120658-71-1

2-OXO-3-(4-(TRIFLUOROMETHYL)PHENYL)PROPANOIC ACID

  • Product code: SSC-021699
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 120658-71-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

120658-71-1 / 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid | 2-OXO-3-(4-(TRIFLUOROMETHYL)PHENYL)PROPANOIC ACID | DTXSID00588631

Standard CAS: 120658-71-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120658-71-1
Multi CAS
Yes
Molecular Formula
C10H7F3O3
Molecular Weight
232.160000
Exact Mass
232.034729
SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H7F3O3/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4H,5H2,(H,15,16)
InChIKey
WKPBMQOVUPFRHQ-UHFFFAOYSA-N
Synonyms
2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid 2-OXO-3-(4-(TRIFLUOROMETHYL)PHENYL)PROPANOIC ACID DTXSID00588631 RefChem:264891 DTXCID50539395

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.79
TPSA
54.37

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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